Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups

Detalhes bibliográficos
Autor(a) principal: Outis, Mani
Data de Publicação: 2020
Outros Autores: Rosa, Vitor, Laia, César A.T., Lima, João Carlos, Barroso, Sonia, Carvalho, Ana Luísa, Calhorda, Maria José, Avilés, Teresa
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10400.8/6126
Resumo: Acknowledgments : This work was supported by the Associate Laboratory for Green Chemistry- LAQV financed by national funds from FCT/MCTES (UIDB/50006/2020). M. J. C. and M. O. acknowledge the Fundação para a Ciência e a Tecnologia (FCT) for support (UIDB/04046/2020 and UIDP/04046/2020). The authors acknowledge LabRMN at FCT-UNL and Rede Nacional de RMN (RNRMN) for access to the facilities. The NMR spectrometers are part of The National NMR Facility, supported by FCT (ROTEIRO/0031/2013 - PINFRA/22161/2016) (co-financed by FEDER through COMPETE 2020, POCI, and PORL and FCT through PIDDAC). Data Mass Spectrometry obtained by the Laboratório de Análises/LAQV REQUIMTE - Chemistry department FCT University NOVA of Lisbon. The SCXR determinations were performed in house (equipment financed by national funds through project RECI/BBB-BEP/0124/2012 from FCT/MCTES). S. B. acknowledges project SmartBioR for financial support (CENTRO-01–0145-FEDER-000018, Integrated Programme SR&TD co-funded by Centro 2020 program, Portugal 2020, European Union, through the European Regional Development Fund). M. O. acknowledges PhD Grant SFRH/BD/120985/2016 financed by FCT.
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spelling Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groupsCopper(I)Functionalized Ar-BIANSynthesisDensity function calculationsCrystal structureAcknowledgments : This work was supported by the Associate Laboratory for Green Chemistry- LAQV financed by national funds from FCT/MCTES (UIDB/50006/2020). M. J. C. and M. O. acknowledge the Fundação para a Ciência e a Tecnologia (FCT) for support (UIDB/04046/2020 and UIDP/04046/2020). The authors acknowledge LabRMN at FCT-UNL and Rede Nacional de RMN (RNRMN) for access to the facilities. The NMR spectrometers are part of The National NMR Facility, supported by FCT (ROTEIRO/0031/2013 - PINFRA/22161/2016) (co-financed by FEDER through COMPETE 2020, POCI, and PORL and FCT through PIDDAC). Data Mass Spectrometry obtained by the Laboratório de Análises/LAQV REQUIMTE - Chemistry department FCT University NOVA of Lisbon. The SCXR determinations were performed in house (equipment financed by national funds through project RECI/BBB-BEP/0124/2012 from FCT/MCTES). S. B. acknowledges project SmartBioR for financial support (CENTRO-01–0145-FEDER-000018, Integrated Programme SR&TD co-funded by Centro 2020 program, Portugal 2020, European Union, through the European Regional Development Fund). M. O. acknowledges PhD Grant SFRH/BD/120985/2016 financed by FCT.Two new bis(aryl-imino)-acenaphthene, Ar-BIAN (Ar = 2,4,6-trimethylphenyl = mes) ligands, bearing the NO2 group in the naphthalene moiety of the iminoacenaphthene at para- (5-NO2) and meta- (4-NO2) position, of formulations 1,2-bis(mes-imino)-5-nitroacenaphthene, 1, and 1,2-bis(mes-imino)-4-nitroacenaphthene, 2, were synthesized. Their respective dinuclear iodide bridged copper(I) complexes [Cu2(μ-I)2(mes-BIAN-5-NO2)2], 3 and [Cu2(μ-I)2(mes-BIAN-4-NO2)2], 4, were obtained in good yields by treatment with an equimolar amount of CuI. All compounds were characterized by elemental analysis, single-crystal X-ray diffraction, 1H-NMR, 13C-NMR, FTIR, UV/Vis spectroscopy. DFT calculations helped to understand the different molecular structure observed in the crystals of 3 and 4 and the determining role of packing forces. TDDFT revealed that the absorption bands in the visible were essentially MLCT (Metal to Ligand Charge Transfer), with some n→π* character (intra ligand). The shift to the red compared to the spectrum of the Cu(I) complex analogue without the NO2 group, [Cu2(μ-I)2](mes-BIAN)2], 6, could be explained by the stabilization of the ligand unoccupied π* orbitals in the presence of NO2.WileyIC-OnlineOutis, ManiRosa, VitorLaia, César A.T.Lima, João CarlosBarroso, SoniaCarvalho, Ana LuísaCalhorda, Maria JoséAvilés, Teresa2021-08-20T13:55:53Z20202020-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.8/6126engOutis, M, Rosa V, Laia CAT, Lima JC, Barroso S, Carvalho AL, Calhorda MJ, Avilés T. 2020. Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar-BIAN Ligands Functionalized with NO2 Groups. European Journal of Inorganic Chemistry. 2020:2900-2911., Number 301434-1948doi.org/10.1002/ejic.202000423info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-01-17T15:52:25Zoai:iconline.ipleiria.pt:10400.8/6126Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T01:49:26.649868Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
title Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
spellingShingle Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
Outis, Mani
Copper(I)
Functionalized Ar-BIAN
Synthesis
Density function calculations
Crystal structure
title_short Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
title_full Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
title_fullStr Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
title_full_unstemmed Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
title_sort Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups
author Outis, Mani
author_facet Outis, Mani
Rosa, Vitor
Laia, César A.T.
Lima, João Carlos
Barroso, Sonia
Carvalho, Ana Luísa
Calhorda, Maria José
Avilés, Teresa
author_role author
author2 Rosa, Vitor
Laia, César A.T.
Lima, João Carlos
Barroso, Sonia
Carvalho, Ana Luísa
Calhorda, Maria José
Avilés, Teresa
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv IC-Online
dc.contributor.author.fl_str_mv Outis, Mani
Rosa, Vitor
Laia, César A.T.
Lima, João Carlos
Barroso, Sonia
Carvalho, Ana Luísa
Calhorda, Maria José
Avilés, Teresa
dc.subject.por.fl_str_mv Copper(I)
Functionalized Ar-BIAN
Synthesis
Density function calculations
Crystal structure
topic Copper(I)
Functionalized Ar-BIAN
Synthesis
Density function calculations
Crystal structure
description Acknowledgments : This work was supported by the Associate Laboratory for Green Chemistry- LAQV financed by national funds from FCT/MCTES (UIDB/50006/2020). M. J. C. and M. O. acknowledge the Fundação para a Ciência e a Tecnologia (FCT) for support (UIDB/04046/2020 and UIDP/04046/2020). The authors acknowledge LabRMN at FCT-UNL and Rede Nacional de RMN (RNRMN) for access to the facilities. The NMR spectrometers are part of The National NMR Facility, supported by FCT (ROTEIRO/0031/2013 - PINFRA/22161/2016) (co-financed by FEDER through COMPETE 2020, POCI, and PORL and FCT through PIDDAC). Data Mass Spectrometry obtained by the Laboratório de Análises/LAQV REQUIMTE - Chemistry department FCT University NOVA of Lisbon. The SCXR determinations were performed in house (equipment financed by national funds through project RECI/BBB-BEP/0124/2012 from FCT/MCTES). S. B. acknowledges project SmartBioR for financial support (CENTRO-01–0145-FEDER-000018, Integrated Programme SR&TD co-funded by Centro 2020 program, Portugal 2020, European Union, through the European Regional Development Fund). M. O. acknowledges PhD Grant SFRH/BD/120985/2016 financed by FCT.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020-01-01T00:00:00Z
2021-08-20T13:55:53Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10400.8/6126
url http://hdl.handle.net/10400.8/6126
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Outis, M, Rosa V, Laia CAT, Lima JC, Barroso S, Carvalho AL, Calhorda MJ, Avilés T. 2020. Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar-BIAN Ligands Functionalized with NO2 Groups. European Journal of Inorganic Chemistry. 2020:2900-2911., Number 30
1434-1948
doi.org/10.1002/ejic.202000423
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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